1651-0042 Screening compound: (2E)-3-[(1-phenylpropan-2-yl)carbamoyl]prop-2-enoic acid

1651-0042 Screening compound: (2E)-3-[(1-phenylpropan-2-yl)carbamoyl]prop-2-enoic acid
1651-0042 Screening compound: (2E)-3-[(1-phenylpropan-2-yl)carbamoyl]prop-2-enoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 1651-0042
(2E)-3-[(1-phenylpropan-2-yl)carbamoyl]prop-2-enoic acid

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

1651-0042

Molecular Formula

C13H15NO3 (C13 H15 NO3)

Compound Name

(2E)-3-[(1-phenylpropan-2-yl)carbamoyl]prop-2-enoic acid

IUPAC name

(2E)-3-[(1-phenylpropan-2-yl)carbamoyl]prop-2-enoic acid

SMILES

CC(Cc1ccccc1)NC(/C=C/C(O)=O)=O

InChI

InChI=1S/C13H15NO3/c1-10(9-11-5-3-2-4-6-11)14-12(15)7-8-13(16)17/h2-8,10H,9H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1

InChI Key

PBKAUTSUBNRJGW-JTQLQIEISA-N

MDL Number (MFCD)

MFCD00540112

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

233.27

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.099

Distribution Coefficient, logD

-1.946

Water Solubility, LogSw

-2.52

Polar Surface Area

52.535

Acid Dissociation Constant (pKa)

3.35

Base Dissociation Constant (pKb)

2.49

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.10

1651-0042 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Glucocorticoid receptors Library (4806 compounds)

Human GPCR Annotated Library (5539 compounds)

KRAS-Targeted Library (16000 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Receptor-type Protein Tyrosine Phosphatases Library (3746 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
  • 3D
  • Fragments
Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
  • Endocrine
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Digestive system
  • Nervous system
  • Female
  • Metabolic
  • Endocrine
Targets:
  • Nuclear receptors
  • Kinases
  • Phosphatases
Mechanism of action:
  • Receptor's ligands
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 1651-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1651-0042?
Check Price and Availability of 1651-0042, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 1651-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1651-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1651-0042
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 1651-0042 available by request